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MMsINC code: MMs00607633

Type: Tautomer
Formula: C₁₃H₁₈FN₃S

SMILES:

S=C(Nc1ccccc1F)N1CCN(CC1)CC

InChI:

InChI=1/C13H18FN3S/c1-2-16-7-9-17(10-8-16)13(18)15-12-6-4-3-5-11(12)14/h3-6H,2,7-10H2,1H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5484 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -3.4447	SlogP: 2.16	Reactive groups: 0

Topological Properties
Globularity: 0.120579	Sterimol/B1: 2.10851	Sterimol/B2: 3.72108	Sterimol/B3: 4.4053
Sterimol/B4: 7.68061	Sterimol/L: 13.6721

Surface and Volume Properties
Accessible surface: 482.854	Positive charged surface: 308.081	Negative charged surface: 174.773	Volume: 256.75
Hydrophobic surface: 381.235	Hydrophilic surface: 101.619

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00607632
CHEMBRIDGE-ZINC00316157